53597
  -OEChem-05062415272D

 27 25  0     1  0  0  0  0  0999 V2000
    1.4030    0.8660    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.5369    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.8660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1350    2.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    5.4030    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2690    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.3660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9030    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    5.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    5.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    5.9399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    4.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 23  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
53597

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
187

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHggQCCAACCjJgAQCCABAADAIQACQCIAAAAAAAAAAAIGAAAACABAAAAAAAAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ammonium;2-amino-4-[hydroxy(methyl)phosphoryl]butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
ammonium;2-amino-4-[hydroxy(methyl)phosphoryl]butanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
azanium;2-amino-4-[hydroxy(methyl)phosphoryl]butanoate

> <PUBCHEM_IUPAC_NAME>
azanium;2-amino-4-[hydroxy(methyl)phosphoryl]butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azanium;2-azanyl-4-[methyl(oxidanyl)phosphoryl]butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ammonium;2-amino-4-[hydroxy(methyl)phosphoryl]butyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H12NO4P.H3N/c1-11(9,10)3-2-4(6)5(7)8;/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10);1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZBMRKNMTMPPMMK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
198.07694396

> <PUBCHEM_MOLECULAR_FORMULA>
C5H15N2O4P

> <PUBCHEM_MOLECULAR_WEIGHT>
198.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
CP(=O)(CCC(C(=O)[O-])N)O.[NH4+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CP(=O)(CCC(C(=O)[O-])N)O.[NH4+]

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.07694396

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  6  3

$$$$